(2-tert-butyl-3,3-dimethylbut-1-enyl) dihydrogen phosphate

C10H21O4P — CID 18764070

IUPAC(2-tert-butyl-3,3-dimethylbut-1-enyl) dihydrogen phosphate
SMILESCC(C)(C)C(=COP(=O)(O)O)C(C)(C)C
InChIInChI=1S/C10H21O4P/c1-9(2,3)8(10(4,5)6)7-14-15(11,12)13/h7H,1-6H3,(H2,11,12,13)
InChIKeyADONHNQEJNFIAL-UHFFFAOYSA-N
MW236.25 g/mol
LogP3.07
Rot. Bonds2

About (2-tert-butyl-3,3-dimethylbut-1-enyl) dihydrogen phosphate

(2-tert-butyl-3,3-dimethylbut-1-enyl) dihydrogen phosphate (PubChem CID 18764070) has the molecular formula C10H21O4P and a molecular weight of 236.25 g/mol. Its IUPAC name is (2-tert-butyl-3,3-dimethylbut-1-enyl) dihydrogen phosphate.

Molecular Properties

Compound Name(2-tert-butyl-3,3-dimethylbut-1-enyl) dihydrogen phosphate
PubChem CID18764070
Molecular FormulaC10H21O4P
Molecular Weight236.25 g/mol
Exact Mass236.12
IUPAC Name(2-tert-butyl-3,3-dimethylbut-1-enyl) dihydrogen phosphate
SMILESCC(C)(C)C(=COP(=O)(O)O)C(C)(C)C
InChIInChI=1S/C10H21O4P/c1-9(2,3)8(10(4,5)6)7-14-15(11,12)13/h7H,1-6H3,(H2,11,12,13)
InChIKeyADONHNQEJNFIAL-UHFFFAOYSA-N
XLogP3.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-3,3-dimethylbut-1-enyl) dihydrogen phosphate?
The IUPAC name of (2-tert-butyl-3,3-dimethylbut-1-enyl) dihydrogen phosphate (CID 18764070) is (2-tert-butyl-3,3-dimethylbut-1-enyl) dihydrogen phosphate.
What is the SMILES notation for (2-tert-butyl-3,3-dimethylbut-1-enyl) dihydrogen phosphate?
The canonical SMILES for (2-tert-butyl-3,3-dimethylbut-1-enyl) dihydrogen phosphate is CC(C)(C)C(=COP(=O)(O)O)C(C)(C)C.
What is the InChIKey of (2-tert-butyl-3,3-dimethylbut-1-enyl) dihydrogen phosphate?
The InChIKey is ADONHNQEJNFIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O4P/c1-9(2,3)8(10(4,5)6)7-14-15(11,12)13/h7H,1-6H3,(H2,11,12,13).
What are the key properties of (2-tert-butyl-3,3-dimethylbut-1-enyl) dihydrogen phosphate?
(2-tert-butyl-3,3-dimethylbut-1-enyl) dihydrogen phosphate has a molecular weight of 236.25 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-3,3-dimethylbut-1-enyl) dihydrogen phosphate is sourced from PubChem (CID 18764070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).